5,9,13,17-tetrahydroxy-4,6,8,10,12,14,16,18-octamethylicosa-6,10,14,18-tetraen-3-one

C28H48O5 — CID 162816603

IUPAC5,9,13,17-tetrahydroxy-4,6,8,10,12,14,16,18-octamethylicosa-6,10,14,18-tetraen-3-one
SMILESCC=C(C)C(O)C(C)C=C(C)C(O)C(C)C=C(C)C(O)C(C)C=C(C)C(O)C(C)C(=O)CC
InChIInChI=1S/C28H48O5/c1-11-16(3)25(30)17(4)13-18(5)26(31)19(6)14-20(7)27(32)21(8)15-22(9)28(33)23(10)24(29)12-2/h11,13-15,17,19,21,23,25-28,30-33H,12H2,1-10H3
InChIKeyUDBCKHVMMVRQSN-UHFFFAOYSA-N
MW464.69 g/mol
LogP4.76
Rot. Bonds13

About 5,9,13,17-tetrahydroxy-4,6,8,10,12,14,16,18-octamethylicosa-6,10,14,18-tetraen-3-one

5,9,13,17-tetrahydroxy-4,6,8,10,12,14,16,18-octamethylicosa-6,10,14,18-tetraen-3-one (PubChem CID 162816603) has the molecular formula C28H48O5 and a molecular weight of 464.69 g/mol. Its IUPAC name is 5,9,13,17-tetrahydroxy-4,6,8,10,12,14,16,18-octamethylicosa-6,10,14,18-tetraen-3-one.

Molecular Properties

Compound Name5,9,13,17-tetrahydroxy-4,6,8,10,12,14,16,18-octamethylicosa-6,10,14,18-tetraen-3-one
PubChem CID162816603
Molecular FormulaC28H48O5
Molecular Weight464.69 g/mol
Exact Mass464.35
IUPAC Name5,9,13,17-tetrahydroxy-4,6,8,10,12,14,16,18-octamethylicosa-6,10,14,18-tetraen-3-one
SMILESCC=C(C)C(O)C(C)C=C(C)C(O)C(C)C=C(C)C(O)C(C)C=C(C)C(O)C(C)C(=O)CC
InChIInChI=1S/C28H48O5/c1-11-16(3)25(30)17(4)13-18(5)26(31)19(6)14-20(7)27(32)21(8)15-22(9)28(33)23(10)24(29)12-2/h11,13-15,17,19,21,23,25-28,30-33H,12H2,1-10H3
InChIKeyUDBCKHVMMVRQSN-UHFFFAOYSA-N
XLogP4.76
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.69
LogP ≤ 54.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,9,13,17-tetrahydroxy-4,6,8,10,12,14,16,18-octamethylicosa-6,10,14,18-tetraen-3-one?
The IUPAC name of 5,9,13,17-tetrahydroxy-4,6,8,10,12,14,16,18-octamethylicosa-6,10,14,18-tetraen-3-one (CID 162816603) is 5,9,13,17-tetrahydroxy-4,6,8,10,12,14,16,18-octamethylicosa-6,10,14,18-tetraen-3-one.
What is the SMILES notation for 5,9,13,17-tetrahydroxy-4,6,8,10,12,14,16,18-octamethylicosa-6,10,14,18-tetraen-3-one?
The canonical SMILES for 5,9,13,17-tetrahydroxy-4,6,8,10,12,14,16,18-octamethylicosa-6,10,14,18-tetraen-3-one is CC=C(C)C(O)C(C)C=C(C)C(O)C(C)C=C(C)C(O)C(C)C=C(C)C(O)C(C)C(=O)CC.
What is the InChIKey of 5,9,13,17-tetrahydroxy-4,6,8,10,12,14,16,18-octamethylicosa-6,10,14,18-tetraen-3-one?
The InChIKey is UDBCKHVMMVRQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O5/c1-11-16(3)25(30)17(4)13-18(5)26(31)19(6)14-20(7)27(32)21(8)15-22(9)28(33)23(10)24(29)12-2/h11,13-15,17,19,21,23,25-28,30-33H,12H2,1-10H3.
What are the key properties of 5,9,13,17-tetrahydroxy-4,6,8,10,12,14,16,18-octamethylicosa-6,10,14,18-tetraen-3-one?
5,9,13,17-tetrahydroxy-4,6,8,10,12,14,16,18-octamethylicosa-6,10,14,18-tetraen-3-one has a molecular weight of 464.69 g/mol, XLogP of 4.76, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9,13,17-tetrahydroxy-4,6,8,10,12,14,16,18-octamethylicosa-6,10,14,18-tetraen-3-one is sourced from PubChem (CID 162816603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).